13-(3-fluoro-5-methylbenzoyl)-6,7,8-trimethoxy-16-(pyrazine-2-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one

C37H42FN7O6 — CID 155509656

IUPAC13-(3-fluoro-5-methylbenzoyl)-6,7,8-trimethoxy-16-(pyrazine-2-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
SMILESCOc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)c1cc(C)cc(F)c1)CCN(C(=O)c1cnccn1)CCC(=O)NCC1CCCN3C1
InChIInChI=1S/C37H42FN7O6/c1-23-14-25(16-27(38)15-23)36(47)45-13-12-43(37(48)30-20-39-8-9-40-30)11-7-32(46)41-19-24-6-5-10-44(21-24)35-26(22-45)17-28-29(42-35)18-31(49-2)34(51-4)33(28)50-3/h8-9,14-18,20,24H,5-7,10-13,19,21-22H2,1-4H3,(H,41,46)
InChIKeyOLEZVYBEQIEBKZ-UHFFFAOYSA-N
MW699.78 g/mol
LogP4.02
Rot. Bonds5

About 13-(3-fluoro-5-methylbenzoyl)-6,7,8-trimethoxy-16-(pyrazine-2-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one

13-(3-fluoro-5-methylbenzoyl)-6,7,8-trimethoxy-16-(pyrazine-2-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one (PubChem CID 155509656) has the molecular formula C37H42FN7O6 and a molecular weight of 699.78 g/mol. Its IUPAC name is 13-(3-fluoro-5-methylbenzoyl)-6,7,8-trimethoxy-16-(pyrazine-2-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one.

Molecular Properties

Compound Name13-(3-fluoro-5-methylbenzoyl)-6,7,8-trimethoxy-16-(pyrazine-2-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
PubChem CID155509656
Molecular FormulaC37H42FN7O6
Molecular Weight699.78 g/mol
Exact Mass699.32
IUPAC Name13-(3-fluoro-5-methylbenzoyl)-6,7,8-trimethoxy-16-(pyrazine-2-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
SMILESCOc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)c1cc(C)cc(F)c1)CCN(C(=O)c1cnccn1)CCC(=O)NCC1CCCN3C1
InChIInChI=1S/C37H42FN7O6/c1-23-14-25(16-27(38)15-23)36(47)45-13-12-43(37(48)30-20-39-8-9-40-30)11-7-32(46)41-19-24-6-5-10-44(21-24)35-26(22-45)17-28-29(42-35)18-31(49-2)34(51-4)33(28)50-3/h8-9,14-18,20,24H,5-7,10-13,19,21-22H2,1-4H3,(H,41,46)
InChIKeyOLEZVYBEQIEBKZ-UHFFFAOYSA-N
XLogP4.02
TPSA139.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.78
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 13-(3-fluoro-5-methylbenzoyl)-6,7,8-trimethoxy-16-(pyrazine-2-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one with MolForge

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Related Compounds

N-[(5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)(phenyl)methyl]-2-(dimethylamino)acetamide
CID 24971366
2-((6,7-dimethoxyquinolin-4-yl)methyl)-N-(pyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 24960306
8-[4-(6,7-Dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one
CID 71510856
5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71621318
5-[3-fluoro-4-[7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71621321
5-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71621474
5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71621476
5-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71621477
5-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71621635
5-[4-(6,7-Dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1-phenacyl-1,6-naphthyridin-4-one
CID 71621932
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71622610
5-[4-(6,7-dimethoxyquinazolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71623035

Frequently Asked Questions

What is the IUPAC name of 13-(3-fluoro-5-methylbenzoyl)-6,7,8-trimethoxy-16-(pyrazine-2-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The IUPAC name of 13-(3-fluoro-5-methylbenzoyl)-6,7,8-trimethoxy-16-(pyrazine-2-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one (CID 155509656) is 13-(3-fluoro-5-methylbenzoyl)-6,7,8-trimethoxy-16-(pyrazine-2-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one.
What is the SMILES notation for 13-(3-fluoro-5-methylbenzoyl)-6,7,8-trimethoxy-16-(pyrazine-2-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The canonical SMILES for 13-(3-fluoro-5-methylbenzoyl)-6,7,8-trimethoxy-16-(pyrazine-2-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one is COc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)c1cc(C)cc(F)c1)CCN(C(=O)c1cnccn1)CCC(=O)NCC1CCCN3C1.
What is the InChIKey of 13-(3-fluoro-5-methylbenzoyl)-6,7,8-trimethoxy-16-(pyrazine-2-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The InChIKey is OLEZVYBEQIEBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN7O6/c1-23-14-25(16-27(38)15-23)36(47)45-13-12-43(37(48)30-20-39-8-9-40-30)11-7-32(46)41-19-24-6-5-10-44(21-24)35-26(22-45)17-28-29(42-35)18-31(49-2)34(51-4)33(28)50-3/h8-9,14-18,20,24H,5-7,10-13,19,21-22H2,1-4H3,(H,41,46).
What are the key properties of 13-(3-fluoro-5-methylbenzoyl)-6,7,8-trimethoxy-16-(pyrazine-2-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
13-(3-fluoro-5-methylbenzoyl)-6,7,8-trimethoxy-16-(pyrazine-2-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one has a molecular weight of 699.78 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-fluoro-5-methylbenzoyl)-6,7,8-trimethoxy-16-(pyrazine-2-carbonyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one is sourced from PubChem (CID 155509656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).